GENERAL INFO

Title: Mn-10-OHb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193546
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 23 H 22 Mn 1 N 5 O 1
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 5

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1342.53716836 Eh

Spin

S^2

S**2 before annihilation = 6.0562

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3842 1.9442 -6.6171 7.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7362 -109.4446 -134.5959 6.6189 1.6308 5.0563

JOB |

Energies

Energy Value Units
SCF Done: -1342.53716836 Eh
Zero-point correction 0.416525 Eh
Thermal correction to Energy 0.441835 Eh
Thermal correction to Enthalpy 0.442779 Eh
Thermal correction to Gibbs Free Energy 0.360110 Eh
Sum of electronic and zero-point Energies -1342.120643 Eh
Sum of electronic and thermal Energies -1342.095333 Eh
Sum of electronic and thermal Enthalpies -1342.094389 Eh
Sum of electronic and thermal Free Energies -1342.177058 Eh

Spin

S^2

S**2 before annihilation = 6.0562

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3842 1.9442 -6.6171 7.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7362 -109.4446 -134.5959 6.6189 1.6308 5.0563

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